| 立方C3N4陶瓷第一性原理的计算 |
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| 引用本文： | 马秋花,田军辉,王改民,侯永改.立方C3N4陶瓷第一性原理的计算[J].陶瓷学报,2011,32(3):461-464. |
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| 作者姓名： | 马秋花 田军辉 王改民 侯永改 |
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| 作者单位： | 1. 河南工业大学材料科学与工程学院,河南郑州,450007
2. 河南工业大学理学院,河南郑州,450007 |
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| 摘 要： | 本文采用第一性原理的密度泛函理论平面波赝势法,通过广义梯度近似电子结构计算对立方C3N4进行了研究,结果表明立方C3N4属于间接能隙的半导体,带宽为2.92eV,C和N的电荷分别为0.44和-0.33,键长为0.14771nm,此外,吸收长波限值为147nm,静态介电常数为4.6。通过计算揭示了立方C3N4不仅有较高的硬度、良好的化学稳定性,而且具有较强的红外线穿透性,对材料在耐磨方面及光学领域的应用具有一定的指导意义。
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| 关 键 词： | 立方C3N4 电子结构 高温耐磨 红外穿透性 |
First-Principles Study of Cubic C3N4 Ceramic |
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| MA Qiuhua,TIAN Junhui,WANG Gaimin,HOU Yonggai.First-Principles Study of Cubic C3N4 Ceramic[J].Journal of Ceramics,2011,32(3):461-464. |
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| Authors: | MA Qiuhua TIAN Junhui WANG Gaimin HOU Yonggai |
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| Affiliation: | MA Qiuhua 1 TIAN Junhui 2 WANG Gaimin 1 HOU Yonggai 1(1.Department of Materials Science and Engineering,He'nan University of Technology,Zhengzhou Henan 450007,China,2.SSchool of Science,China) |
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| Abstract: | The electronic structures of superhard cubic C3N4 material were investigated by first-principles calculations with plane-wave pseudopotential method and generalized approximation(GGA) based on density functional theory(DFT).The results showed that cubic C3N4 is an indirect gap semiconductor and its band-gap energy is 2.92ev.The valence electron structures of C and N atoms are 2s1.022p2.54and 2s1.382p3.96,respectively.The bond length is 0.14771nm.The long-wavelength threshold for absorption is 147nm and the ... |
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| Keywords: | cubic C3N4 electronic structures high temperature wear resistant infrared penetrating |
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